methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate

C17H17F3N2O2 — CID 13313723

IUPACmethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-9-12(8-21)15(14(10(2)22-9)16(23)24-3)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,15,22H,1-3H3
InChIKeySBBBWNSXTBERJI-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate

methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate (PubChem CID 13313723) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate
PubChem CID13313723
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Namemethyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C#N)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C17H17F3N2O2/c1-9-12(8-21)15(14(10(2)22-9)16(23)24-3)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,15,22H,1-3H3
InChIKeySBBBWNSXTBERJI-UHFFFAOYSA-N
XLogP3.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate?
The IUPAC name of methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate (CID 13313723) is methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate is COC(=O)C1=C(C)NC(C)C(C#N)C1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate?
The InChIKey is SBBBWNSXTBERJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c1-9-12(8-21)15(14(10(2)22-9)16(23)24-3)11-6-4-5-7-13(11)17(18,19)20/h4-7,9,12,15,22H,1-3H3.
What are the key properties of methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate?
methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 13313723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).